CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108106_p0_t1 (8671)

Formula C₁₈H₂₃N₄O

MW 311.41

InChIKey JHVKDQAXWUMOCB-AYBOOSTANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 1.4859

PSA 62.22

MR 97.3641

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.93835

PM7_Total_Energy_ev -3555.04963

PM7_Electronic_Energy_ev -27422.96575

PM7_Dipole_Debye 23.42957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.744

PM7_LUMO_Energy_ev -4.013

PM7_COSMO_Area_square_ang 350.61

PM7_COSMO_Volue_cubic_ang 388.96

PM7_Electron_Affinity_ev 4.013

PM7_Ionization_Energy_ev 10.744

PM7_Energy_Gap_ev 6.731

PM7_Global_Hardness_ev 3.3655

PM7_Global_Softness_ev 0.2971326697370376

PM7_Chemical_Potential_ev -7.3785

PM7_Electronigativity_ev 7.3785

PM7_Back_Donation_Energy_ev -0.841375

PM7_Electrophilicity_ev 8.088287364433219

OPENEYE_Name diethyl-[2-[(6-oxo-5~{H}-benzo[h][1,5]naphthyridin-2-yl)amino]ethyl]ammonium

SMILES c1ccc2c(c1)c3c(ccc(n3)NCC[NH+](CC)CC)[nH]c2=O

Canonical_SMILES CC[NH+](CCNc1ccc2c(n1)c1ccccc1c(=O)[nH]2)CC

InChI 1/C18H22N4O/c1-3-22(4-2)12-11-19-16-10-9-15-17(21-16)13-7-5-6-8-14(13)18(23)20-15/h5-10H,3-4,11-12H2,1-2H3,(H,19,21)(H,20,23)/p+1/fC18H23N4O/h19-20,22H/q+1

InChI_3D 1S/C18H22N4O/c1-3-22(4-2)12-11-19-16-10-9-15-17(21-16)13-7-5-6-8-14(13)18(23)20-15/h5-10H,3-4,11-12H2,1-2H3,(H,19,21)(H,20,23)/p+1

AuxInfo 1/1/N:13,14,16,17,1,2,3,4,5,6,15,18,7,8,9,11,10,12,21,20,19,22,23/E:(1,2)(3,4)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;;s13;s14;s15;s10d11;s9s12;s11s15;s16s17s18;d12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-.5031,.8809,0;-4.5316,.8935,0;-5.0414,.0275,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-3.0336,.0142,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-8.0358,.3107,0;-10.0489,-1.6762,0;-6.0489,-1.7024,0;-8.0423,-.6893,0;-9.0489,-1.6828,0;-7.0489,-1.6958,0;-3.5356,-.8539,0;-3.0211,1.761,0;-5.049,-1.7089,0;-8.0489,-1.6893,0;-1.509,2.624,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-.2525,1.3136,0;-4.7786,1.3282,0;-5.5414,.031,0;-7.5358,.3074,0;-8.5358,.3139,0;-8.0325,.8106,0;-10.0456,-1.1762,0;-10.0521,-2.1762,0;-10.5488,-1.6729,0;-6.0522,-2.2024,0;-6.0457,-1.2024,0;-8.5423,-.686,0;-7.5424,-.6926,0;-9.0521,-2.1827,0;-9.0456,-1.1828,0;-7.0456,-1.1959,0;-7.0522,-2.1958,0;-3.2697,2.1948,0;-4.8018,-2.1436,0;-8.0522,-2.1893,0;

Duplicates CHEMBL108106_p0_t1;CHEMBL108106_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108106_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108106_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108106_p0_t1.sdf

Formula	C₁₈H₂₃N₄O
MW	311.41
InChIKey	JHVKDQAXWUMOCB-AYBOOSTANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	1.4859
PSA	62.22
MR	97.3641
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.93835
PM7_Total_Energy_ev	-3555.04963
PM7_Electronic_Energy_ev	-27422.96575
PM7_Dipole_Debye	23.42957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.744
PM7_LUMO_Energy_ev	-4.013
PM7_COSMO_Area_square_ang	350.61
PM7_COSMO_Volue_cubic_ang	388.96
PM7_Electron_Affinity_ev	4.013
PM7_Ionization_Energy_ev	10.744
PM7_Energy_Gap_ev	6.731
PM7_Global_Hardness_ev	3.3655
PM7_Global_Softness_ev	0.2971326697370376
PM7_Chemical_Potential_ev	-7.3785
PM7_Electronigativity_ev	7.3785
PM7_Back_Donation_Energy_ev	-0.841375
PM7_Electrophilicity_ev	8.088287364433219
OPENEYE_Name	diethyl-[2-[(6-oxo-5~{H}-benzo[h][1,5]naphthyridin-2-yl)amino]ethyl]ammonium
SMILES	c1ccc2c(c1)c3c(ccc(n3)NCC[NH+](CC)CC)[nH]c2=O
Canonical_SMILES	CC[NH+](CCNc1ccc2c(n1)c1ccccc1c(=O)[nH]2)CC
InChI	1/C18H22N4O/c1-3-22(4-2)12-11-19-16-10-9-15-17(21-16)13-7-5-6-8-14(13)18(23)20-15/h5-10H,3-4,11-12H2,1-2H3,(H,19,21)(H,20,23)/p+1/fC18H23N4O/h19-20,22H/q+1
InChI_3D	1S/C18H22N4O/c1-3-22(4-2)12-11-19-16-10-9-15-17(21-16)13-7-5-6-8-14(13)18(23)20-15/h5-10H,3-4,11-12H2,1-2H3,(H,19,21)(H,20,23)/p+1
AuxInfo	1/1/N:13,14,16,17,1,2,3,4,5,6,15,18,7,8,9,11,10,12,21,20,19,22,23/E:(1,2)(3,4)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;;s13;s14;s15;s10d11;s9s12;s11s15;s16s17s18;d12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s22;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-.5031,.8809,0;-4.5316,.8935,0;-5.0414,.0275,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-3.0336,.0142,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-8.0358,.3107,0;-10.0489,-1.6762,0;-6.0489,-1.7024,0;-8.0423,-.6893,0;-9.0489,-1.6828,0;-7.0489,-1.6958,0;-3.5356,-.8539,0;-3.0211,1.761,0;-5.049,-1.7089,0;-8.0489,-1.6893,0;-1.509,2.624,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-.2525,1.3136,0;-4.7786,1.3282,0;-5.5414,.031,0;-7.5358,.3074,0;-8.5358,.3139,0;-8.0325,.8106,0;-10.0456,-1.1762,0;-10.0521,-2.1762,0;-10.5488,-1.6729,0;-6.0522,-2.2024,0;-6.0457,-1.2024,0;-8.5423,-.686,0;-7.5424,-.6926,0;-9.0521,-2.1827,0;-9.0456,-1.1828,0;-7.0456,-1.1959,0;-7.0522,-2.1958,0;-3.2697,2.1948,0;-4.8018,-2.1436,0;-8.0522,-2.1893,0;
Duplicates	CHEMBL108106_p0_t1;CHEMBL108106_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108106_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108106_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108106_p0_t1.sdf